Initialize the analysis of trajectories to be done by activating the REFTRAJ ensemble. More...
Functions | |
| subroutine, public | initialize_reftraj (reftraj, reftraj_section, md_env, error) |
| subroutine | initialize_msd_reftraj (msd, msd_section, reftraj, md_env, error) |
| subroutine, public | compute_msd_reftraj (reftraj, md_env, particle_set, error) |
| subroutine, public | write_output_reftraj (md_env, error) |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'reftraj_util' |
Detailed Description
Initialize the analysis of trajectories to be done by activating the REFTRAJ ensemble.
- History
- Created 10-07 [MI]
Function Documentation
| subroutine,public reftraj_util::compute_msd_reftraj | ( | TYPE(reftraj_type),pointer | reftraj, |
| TYPE(md_environment_type),pointer | md_env, | ||
| TYPE(particle_type),dimension(:),pointer | particle_set, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
- History
- 10.2007 created
Definition at line 336 of file reftraj_util.f90.
References cp_subsys_types::cp_subsys_get(), force_env_types::force_env_get(), util::get_limit(), md_environment_types::get_md_env(), molecule_types_new::get_molecule(), and molecule_kind_types::get_molecule_kind().
Referenced by integrator::reftraj().
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| subroutine reftraj_util::initialize_msd_reftraj | ( | TYPE(reftraj_msd_type),pointer | msd, |
| TYPE(section_vals_type),pointer | msd_section, | ||
| TYPE(reftraj_type),pointer | reftraj, | ||
| TYPE(md_environment_type),pointer | md_env, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
- History
- 10.2007 created
Definition at line 155 of file reftraj_util.f90.
References cp_files::close_file(), cp_subsys_types::cp_subsys_get(), cp_units::cp_unit_to_cp2k(), CPPostcondition, force_env_types::force_env_get(), md_environment_types::get_md_env(), molecule_types_new::get_molecule(), molecule_kind_types::get_molecule_kind(), and termination::stop_program().
Referenced by initialize_reftraj().
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| subroutine,public reftraj_util::initialize_reftraj | ( | TYPE(reftraj_type),pointer | reftraj, |
| TYPE(section_vals_type),pointer | reftraj_section, | ||
| TYPE(md_environment_type),pointer | md_env, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
- History
- 10.2007 created
Definition at line 76 of file reftraj_util.f90.
References cp_subsys_types::cp_subsys_get(), CPPostcondition, force_env_types::force_env_get(), md_environment_types::get_md_env(), initialize_msd_reftraj(), cp_parser_methods::parser_get_next_line(), and input_section_types::section_vals_get_subs_vals().
Referenced by md_run::qs_mol_dyn_low(), and tamc_run::qs_tamc().
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| subroutine,public reftraj_util::write_output_reftraj | ( | TYPE(md_environment_type),pointer | md_env, |
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
- Parameters:
-
error variable to control error logging, stopping,... see module cp_error_handling
- History
- 10.2007 created
Definition at line 514 of file reftraj_util.f90.
References physcon::angstrom, cp_output_handling::cp_print_key_finished_output(), force_env_types::force_env_get(), md_environment_types::get_md_env(), machine::m_flush(), and input_section_types::section_vals_get_subs_vals().
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Variable Documentation
| CHARACTER(len=*),parameter,private reftraj_util::moduleN = 'reftraj_util' |
Definition at line 63 of file reftraj_util.f90.
